(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C27H30FN3O2 — CID 167600691

IUPAC(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCCN1C(=O)[C@@H](CC(=O)C(C)(C)C)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C27H30FN3O2/c1-6-30-25-23(17(2)29-31(25)20-10-8-7-9-11-20)24(18-12-14-19(28)15-13-18)21(26(30)33)16-22(32)27(3,4)5/h7-15,21,24H,6,16H2,1-5H3/t21-,24+/m0/s1
InChIKeyJFSRARNKBSUQRR-XUZZJYLKSA-N
MW447.55 g/mol
LogP5.44
Rot. Bonds5

About (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 167600691) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
PubChem CID167600691
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCCN1C(=O)[C@@H](CC(=O)C(C)(C)C)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C27H30FN3O2/c1-6-30-25-23(17(2)29-31(25)20-10-8-7-9-11-20)24(18-12-14-19(28)15-13-18)21(26(30)33)16-22(32)27(3,4)5/h7-15,21,24H,6,16H2,1-5H3/t21-,24+/m0/s1
InChIKeyJFSRARNKBSUQRR-XUZZJYLKSA-N
XLogP5.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167548473
(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167602793
(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167591072
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167551751
N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide
CID 155424364
(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167591071
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
CID 155424516
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
CID 155424118
(4S,5S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167647495
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 155424191
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-[(2,2,2-trifluoroethylamino)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167552694
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 167677560

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 167600691) is (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is CCN1C(=O)[C@@H](CC(=O)C(C)(C)C)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.
What is the InChIKey of (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JFSRARNKBSUQRR-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-6-30-25-23(17(2)29-31(25)20-10-8-7-9-11-20)24(18-12-14-19(28)15-13-18)21(26(30)33)16-22(32)27(3,4)5/h7-15,21,24H,6,16H2,1-5H3/t21-,24+/m0/s1.
What are the key properties of (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
(4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 447.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3,3-dimethyl-2-oxobutyl)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 167600691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).